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Found 1 result

Search term: UECFOOSFSUDPOR (Found by InChIKey (skeleton match))

ChemSpider 2D Image | Allyl cyclohexylacetate | C11H18O2

Allyl cyclohexylacetate

  • Molecular FormulaC11H18O2
  • Average mass182.259 Da
  • Monoisotopic mass182.130676 Da
  • ChemSpider ID10774173

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Cyclohexylacetic acid allyl ester
225-230-0 [EINECS]
4728-82-9 [RN]
allyl cyclohexaneacetate
Allyl cyclohexylacetate [ACD/IUPAC Name]
Allyl-cyclohexylacetat [German] [ACD/IUPAC Name]
Cyclohexaneacetic acid, 2-propen-1-yl ester [ACD/Index Name]
Cyclohexylacétate d'allyle [French] [ACD/IUPAC Name]
1,3,4-thiadiazol-2-amine [ACD/Index Name] [ACD/IUPAC Name]
1,3,4-Thiadiazole, 2-amino
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

M6J8835739 [DBID]
UNII:M6J8835739 [DBID]
UNII-M6J8835739 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 246.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.4±3.0 kJ/mol
Flash Point: 98.8±12.3 °C
Index of Refraction: 1.458
Molar Refractivity: 52.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 493.42
ACD/KOC (pH 5.5): 2947.18
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 493.42
ACD/KOC (pH 7.4): 2947.18
Polar Surface Area: 26 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 192.1±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0558  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  21.44
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96.706 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.56E-004  atm-m3/mole
   Group Method:   1.77E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.241E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -1.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8350
   Biowin2 (Non-Linear Model)     :   0.9890
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9366  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8137  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7421
   Biowin6 (MITI Non-Linear Model):   0.8465
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2787
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.08 Pa (0.0531 mm Hg)
  Log Koa (Koawin est  ): 5.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.24E-007 
       Octanol/air (Koa) model:  1.03E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.53E-005 
       Mackay model           :  3.39E-005 
       Octanol/air (Koa) model:  8.24E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.8259 E-12 cm3/molecule-sec
      Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.306 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 2.46E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  476.5
      Log Koc:  2.678 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.261E-002  L/mol-sec
  Kb Half-Life at pH 8:     152.469  days   
  Kb Half-Life at pH 7:       4.174  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.364 (BCF = 231.4)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  0.000177 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.843  hours
    Half-Life from Model Lake :      176.9  hours   (7.373 days)

 Removal In Wastewater Treatment:
    Total removal:              33.91  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.97  percent
    Total to Air:                5.65  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.663           5.13         1000       
   Water     19.1            360          1000       
   Soil      77.9            720          1000       
   Sediment  2.33            3.24e+003    0          
     Persistence Time: 440 hr




                    

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